Gábor Czakó

Associate Professor

University of Szeged

Hungary

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Gábor Czakó is an Associate Professor at the University of Szeged, Hungary. His research focuses on quantum dynamics and reaction mechanisms, with recent articles exploring topics such as the dynamics of methanol, vibrational mode-specific reactions, and the development of full-dimensional ab initio potential energy surfaces. He employs advanced computational methods to investigate chemical reactions, contributing to a deeper understanding of molecular interactions.

Gábor Czakó

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Articles (20)

A dynamic isotope effect in the nucleophilic substitution reaction between F− and CD3I

Exact quantum dynamics of methanol: Full-dimensional ab initio potential energy surface of spectroscopic quality and variational vibrational states

Vibrational mode-specific dynamics of the Cl + CH3CN reaction

Mode-Specific Quantum and Quasi-Classical Trajectory Dynamics of the F– + CH3I → I– + CH3F SN2 Reaction

Correction: High-level ab initio characterization of the OH + CH3NH2 reaction

Revealing new pathways for the reaction of Criegee intermediate CH2OO with SO2

Dynamics of the HCl + C2H5 Multichannel Reaction on a Full-Dimensional Ab Initio Potential Energy Surface

Benchmark Ab Initio Mapping of the F<sup>-</sup> + CH<sub>2</sub>ClI S<sub>N</sub>2 and Proton-Abstraction Reactions

Automated potential energy surface development and quasi-classical dynamics for the F− + SiH3I system

Dynamics of the Cl + CH3CN reaction on an automatically-developed full-dimensional ab initio potential energy surface

Benchmark Ab Initio Characterization of the Abstraction and Substitution Pathways of the Cl + CH<sub>3</sub>CN Reaction

Benchmark ab initio proton affinity and gas-phase basicity of α-alanine based on coupled-cluster theory and statistical mechanics

ManyHF: A pragmatic automated method of finding lower-energy Hartree-Fock solutions for potential energy surface development

Rotational Mode-Specificity in the Cl + C<sub>2</sub>H<sub>6</sub>→ HCl + C<sub>2</sub>H<sub>5</sub>Reaction

S<sub>N</sub>2 Reactions with an Ambident Nucleophile: A Benchmark Ab Initio Study of the CN<sup>-</sup> + CH<sub>3</sub>Y [Y = F, Cl, Br, and I] Systems

Unconventional S<sub>N</sub>2 retention pathways induced by complex formation: High-level dynamics investigation of the NH<sub>2</sub><sup>-</sup>+ CH<sub>3</sub>I polyatomic reaction

Vibrational mode-specific dynamics of the F<sup>−</sup> + CH<sub>3</sub>CH<sub>2</sub>Cl multi-channel reaction

Atomistic dynamics of elimination and nucleophilic substitution disentangled for the F− + CH3CH2Cl reaction

A benchmarkab initiostudy of the complex potential energy surfaces of the OH<sup>−</sup>+ CH<inf>3</inf>CH<inf>2</inf>Y [Y = F, Cl, Br, I] reactions

Benchmark: Ab initio stationary-point characterization of the complex potential energy surface of the multi-channel Cl + CH<inf>3</inf>NH<inf>2</inf>reaction

Collaborators (4)

Dóra Papp

Cangtao Yin

Erik Márk Orján

Jennifer Meyer

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